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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-14 15:04:31 +02:00
qp2/src/generators_cas/generators.irp.f
2019-06-27 23:46:30 +02:00

85 lines
2.6 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
! Number of generator detetrminants
END_DOC
integer :: i,k,l
logical :: good
integer, external :: number_of_holes,number_of_particles
call write_time(6)
N_det_generators = 0
do i=1,N_det
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
N_det_generators += 1
endif
enddo
N_det_generators = max(N_det_generators,1)
call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k, l, m
logical :: good
integer, external :: number_of_holes,number_of_particles
integer, allocatable :: nongen(:)
integer :: inongen
allocate(nongen(N_det))
inongen = 0
m=0
do i=1,N_det
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
m = m+1
psi_det_sorted_gen_order(i) = m
do k=1,N_int
psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef_sorted(i,:)
else
inongen += 1
nongen(inongen) = i
endif
enddo
ASSERT (m == N_det_generators)
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
do i=1,inongen
psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
end do
END_PROVIDER
BEGIN_PROVIDER [ integer, size_select_max]
implicit none
BEGIN_DOC
! Size of the select_max array
END_DOC
size_select_max = 10000
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max = huge(1.d0)
END_PROVIDER